[Wien] total DOS error message

[Sergio L. Palacios Diaz]

Dear Peter and Kevin:

yes, when I look to the line 1346 in the qtlup file there are ******.

However, in the file qtldn everything is OK.

How can I get a solution to this problem?

Thanks a lot.




> On Tue, 19 Oct 2004, Sergio L. Palacios Diaz wrote:
> 
> > Hello Wien2k users!
> > 
> > When I try to calculate total DOS for fcc-Fe using w2web I get the
> > following error message for SPIN UP case. However, when I do the same
> > for SPIN DOWN everything works fine. I am puzzled.
> > 
> > 
> > PGFIO-F-231/formatted read/unit=4/error on data conversion.
> >  File name = vol_3.66.qtlup    formatted, sequential access   record = 1346
> >  In source file tetra.f, at line number 171
> > 0.020u 0.000s 0:00.00 0.0%	0+0k 0+0io 161pf+0w
> > 
> > How can I fix this problem?
> 
> With the little info it is difficult to guess. You need to look into
> the qtlup file (at line 1346 !!). does it look ok ?
> 
> Same error when you repeat   x lapw2 -qtl -up ??
> 
> Could it be that you go to high energies and some "ghostband" occurs at
> high energies which gives  ***** in the partial charges,....
> 
> 
> 
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
> 
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-- 
Dr. Sergio L. Palacios
Profesor Titular de Física Aplicada
Dpto. de Física--Facultad de Ciencias
Universidad de Oviedo
C/ Calvo Sotelo s/n
Oviedo 33007
Spain
Phone: +34 98 5 10 28 48
Fax: +34 98 5 10 33 24
e-mail: sergio at pinon.ccu.uniovi.es; slpalacios at uniovi.es